Try beta.chemspider
2-({4-Allyl-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamide
CCOc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)Cc3c([nH]c4c3cccc4)C
InChI=1S/C25H27N5O2S/c1-4-14-30-23(15-21-17(3)26-22-9-7-6-8-20(21)22)28-29-25(30)33-16-24(31)27-18-10-12-19(13-11-18)32-5-2/h4,6-13,26H,1,5,14-16H2,2-3H3,(H,27,31)
TUXFFUIVHMIUDR-UHFFFAOYSA-N
CSID:3038230, http://www.chemspider.com/Chemical-Structure.3038230.html (accessed 14:34, Jun 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.27 (Adapted Stein & Brown method) Melting Pt (deg C): 298.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-016 (Modified Grain method) Subcooled liquid VP: 4.4E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.02645 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.955E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -17.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9792 Biowin2 (Non-Linear Model) : 0.9274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9171 (months ) Biowin4 (Primary Survey Model) : 3.3273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1205 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0329 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.87E-011 Pa (4.4E-013 mm Hg) Log Koa (Koawin est ): 22.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E+004 Octanol/air (Koa) model: 1.36E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.2905 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.794E+006 Log Koc: 6.944 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.517 (BCF = 3292) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.458E+015 hours (3.941E+014 days) Half-Life from Model Lake : 1.032E+017 hours (4.299E+015 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.93e-006 0.978 1000 Water 4.13 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 34.1 1.3e+004 0 Persistence Time: 4.26e+003 hr
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